1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]urea

C19H19F3N2O3 — CID 94655499

IUPAC1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]urea
SMILESO=C(NC[C@H]1COCCO1)Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C19H19F3N2O3/c20-19(21,22)17-10-14(6-7-16(17)13-4-2-1-3-5-13)24-18(25)23-11-15-12-26-8-9-27-15/h1-7,10,15H,8-9,11-12H2,(H2,23,24,25)/t15-/m0/s1
InChIKeyVTEQGKBLHBUSGD-HNNXBMFYSA-N
MW380.37 g/mol
LogP3.91
Rot. Bonds4

About 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]urea

1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]urea (PubChem CID 94655499) has the molecular formula C19H19F3N2O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]urea
PubChem CID94655499
Molecular FormulaC19H19F3N2O3
Molecular Weight380.37 g/mol
Exact Mass380.13
IUPAC Name1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]urea
SMILESO=C(NC[C@H]1COCCO1)Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C19H19F3N2O3/c20-19(21,22)17-10-14(6-7-16(17)13-4-2-1-3-5-13)24-18(25)23-11-15-12-26-8-9-27-15/h1-7,10,15H,8-9,11-12H2,(H2,23,24,25)/t15-/m0/s1
InChIKeyVTEQGKBLHBUSGD-HNNXBMFYSA-N
XLogP3.91
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2H-benzotriazol-5-yl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea
CID 125157213
1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[3-(1H-pyrazol-5-yl)phenyl]urea
CID 125161615
1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[4-(4-methoxyphenyl)phenyl]urea
CID 125178084
4-[[(2R)-1,4-dioxan-2-yl]methylcarbamoylamino]-N-ethyl-N-phenylbenzamide
CID 97283753
1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(4-methylsulfonylphenyl)urea
CID 94652752
1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(4-methylsulfonylphenyl)urea
CID 94652754
1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea
CID 94652916
ethyl N-[4-[[(2S)-1,4-dioxan-2-yl]methylcarbamoylamino]phenyl]carbamate
CID 94653303
1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[4-(2-methoxyphenoxy)phenyl]urea
CID 94652910
1-[3-(dimethylsulfamoylamino)phenyl]-3-[[(2R)-1,4-dioxan-2-yl]methyl]urea
CID 125180090
4-(1,4-dioxan-2-ylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61209023
N-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)pyridine-2-carboxamide
CID 146125094

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]urea (CID 94655499) is 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]urea is O=C(NC[C@H]1COCCO1)Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]urea?
The InChIKey is VTEQGKBLHBUSGD-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19F3N2O3/c20-19(21,22)17-10-14(6-7-16(17)13-4-2-1-3-5-13)24-18(25)23-11-15-12-26-8-9-27-15/h1-7,10,15H,8-9,11-12H2,(H2,23,24,25)/t15-/m0/s1.
What are the key properties of 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]urea?
1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]urea has a molecular weight of 380.37 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 94655499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).